REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qoz_1_0 DATA FIRST_RESID 1 DATA SEQUENCE AVQQNKPTRS KRGMRRSHDA LTAVTSLSVD KTSGEKHLRH HITADGYYRG DATA SEQUENCE RKVIAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 V N 1.738 121.653 119.914 0.001 0.000 3.126 2 V HA 0.647 4.767 4.120 0.000 0.000 0.314 2 V C 0.333 176.428 176.094 0.001 0.000 1.138 2 V CA -0.706 61.594 62.300 0.001 0.000 1.034 2 V CB 1.871 33.695 31.823 0.001 0.000 1.075 2 V HN 1.179 nan 8.190 nan 0.000 0.442 3 Q N 0.684 120.485 119.800 0.002 0.000 2.471 3 Q HA 0.333 4.673 4.340 0.000 0.000 0.223 3 Q C -0.045 175.955 176.000 0.001 0.000 1.045 3 Q CA -0.164 55.640 55.803 0.002 0.000 0.956 3 Q CB 1.149 29.888 28.738 0.002 0.000 1.249 3 Q HN 0.694 nan 8.270 nan 0.000 0.549 4 Q N -0.241 119.559 119.800 0.001 0.000 2.322 4 Q HA 0.201 4.541 4.340 0.000 0.000 0.250 4 Q C -0.494 175.506 176.000 0.001 0.000 0.853 4 Q CA 0.126 55.929 55.803 0.001 0.000 0.951 4 Q CB 0.938 29.677 28.738 0.001 0.000 1.114 4 Q HN 0.697 nan 8.270 nan 0.000 0.523 5 N N 0.465 119.165 118.700 0.001 0.000 2.260 5 N HA 0.142 4.882 4.740 0.000 0.000 0.293 5 N C -1.548 173.963 175.510 0.001 0.000 1.058 5 N CA -0.470 52.580 53.050 0.001 0.000 0.824 5 N CB 1.834 40.322 38.487 0.001 0.000 1.551 5 N HN -0.130 nan 8.380 nan 0.000 0.475 6 K N 2.874 123.275 120.400 0.000 0.000 2.319 6 K HA 0.087 4.407 4.320 0.000 0.000 0.277 6 K C -2.204 174.396 176.600 0.000 0.000 1.111 6 K CA -0.854 55.433 56.287 0.000 0.000 1.093 6 K CB 0.066 32.566 32.500 -0.000 0.000 0.910 6 K HN 0.284 nan 8.250 nan 0.000 0.452 7 P HA -0.081 nan 4.420 nan 0.000 0.257 7 P C -0.425 176.875 177.300 -0.001 0.000 1.189 7 P CA 0.154 63.254 63.100 0.000 0.000 0.780 7 P CB 0.635 32.336 31.700 0.001 0.000 0.772 8 T N 2.851 117.405 114.554 -0.001 0.000 2.934 8 T HA -0.087 4.263 4.350 0.000 0.000 0.321 8 T C 1.809 176.507 174.700 -0.003 0.000 1.080 8 T CA -0.036 62.063 62.100 -0.002 0.000 1.132 8 T CB 0.352 69.218 68.868 -0.002 0.000 1.039 8 T HN 0.486 nan 8.240 nan 0.000 0.543 9 R N 2.915 123.412 120.500 -0.004 0.000 2.139 9 R HA -0.096 4.244 4.340 0.000 0.000 0.243 9 R C 2.487 178.783 176.300 -0.007 0.000 1.145 9 R CA 2.051 58.148 56.100 -0.005 0.000 0.976 9 R CB -1.024 29.273 30.300 -0.005 0.000 0.866 9 R HN 0.562 nan 8.270 nan 0.000 0.449 10 S N 1.237 116.932 115.700 -0.007 0.000 2.359 10 S HA -0.239 4.231 4.470 0.000 0.000 0.222 10 S C 1.958 176.551 174.600 -0.011 0.000 1.038 10 S CA 1.934 60.128 58.200 -0.010 0.000 1.051 10 S CB -0.266 62.930 63.200 -0.008 0.000 0.944 10 S HN 0.464 nan 8.310 nan 0.000 0.433 11 K N 1.621 122.017 120.400 -0.007 0.000 2.074 11 K HA -0.134 4.186 4.320 0.000 0.000 0.209 11 K C 2.289 178.885 176.600 -0.007 0.000 1.048 11 K CA 1.911 58.195 56.287 -0.005 0.000 0.926 11 K CB -0.689 31.811 32.500 -0.001 0.000 0.713 11 K HN 0.477 nan 8.250 nan 0.000 0.444 12 R N -0.500 119.996 120.500 -0.007 0.000 2.122 12 R HA -0.159 4.181 4.340 0.000 0.000 0.236 12 R C 2.255 178.548 176.300 -0.013 0.000 1.129 12 R CA 2.322 58.418 56.100 -0.007 0.000 0.925 12 R CB -1.201 29.096 30.300 -0.006 0.000 0.850 12 R HN 0.389 nan 8.270 nan 0.000 0.431 13 G N 0.856 109.646 108.800 -0.018 0.000 2.469 13 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 13 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 13 G C 1.542 176.415 174.900 -0.045 0.000 1.150 13 G CA 1.173 46.256 45.100 -0.029 0.000 0.763 13 G HN 0.337 nan 8.290 nan 0.000 0.561 14 M N -0.268 119.307 119.600 -0.041 0.000 2.346 14 M HA -0.058 4.422 4.480 0.000 0.000 0.263 14 M C 2.499 178.765 176.300 -0.057 0.000 1.064 14 M CA 1.208 56.475 55.300 -0.056 0.000 1.083 14 M CB -0.276 32.307 32.600 -0.029 0.000 1.399 14 M HN 0.233 nan 8.290 nan 0.000 0.435 15 R N 0.613 121.098 120.500 -0.025 0.000 2.161 15 R HA -0.007 4.333 4.340 0.000 0.000 0.213 15 R C 1.746 178.045 176.300 -0.001 0.000 1.055 15 R CA 0.770 56.874 56.100 0.006 0.000 0.996 15 R CB 0.215 30.523 30.300 0.014 0.000 0.901 15 R HN 0.263 nan 8.270 nan 0.000 0.456 16 R N 0.005 120.488 120.500 -0.029 0.000 2.310 16 R HA 0.045 4.385 4.340 0.000 0.000 0.202 16 R C 2.008 178.264 176.300 -0.072 0.000 0.933 16 R CA 0.667 56.751 56.100 -0.027 0.000 1.054 16 R CB 0.339 30.627 30.300 -0.021 0.000 0.985 16 R HN 0.248 nan 8.270 nan 0.000 0.489 17 S N 0.493 116.095 115.700 -0.162 0.000 2.374 17 S HA -0.220 4.250 4.470 0.000 0.000 0.227 17 S C 1.494 175.906 174.600 -0.313 0.000 1.037 17 S CA 1.130 59.157 58.200 -0.289 0.000 1.024 17 S CB -0.356 62.562 63.200 -0.470 0.000 0.861 17 S HN 0.428 nan 8.310 nan 0.000 0.456 18 H N 0.667 119.737 119.070 -0.001 0.000 2.562 18 H HA 0.249 4.805 4.556 0.000 0.000 0.267 18 H C 0.627 175.954 175.328 -0.001 0.000 0.959 18 H CA 0.647 56.695 56.048 -0.001 0.000 1.204 18 H CB -0.322 29.440 29.762 -0.001 0.000 1.430 18 H HN 0.411 nan 8.280 nan 0.000 0.545 19 D N 1.450 121.895 120.400 0.076 0.000 2.390 19 D HA 0.066 4.706 4.640 0.000 0.000 0.235 19 D C 0.998 177.314 176.300 0.027 0.000 1.040 19 D CA 0.099 54.127 54.000 0.047 0.000 0.923 19 D CB -0.106 40.711 40.800 0.027 0.000 0.886 19 D HN 0.300 nan 8.370 nan 0.000 0.532 20 A N 0.032 122.866 122.820 0.023 0.000 2.346 20 A HA 0.386 4.706 4.320 0.000 0.000 0.252 20 A C 0.353 177.948 177.584 0.019 0.000 1.089 20 A CA -0.285 51.760 52.037 0.012 0.000 0.797 20 A CB 0.425 19.428 19.000 0.005 0.000 1.047 20 A HN 0.224 nan 8.150 nan 0.000 0.494 21 L N -0.512 120.719 121.223 0.012 0.000 2.416 21 L HA 0.617 4.957 4.340 0.000 0.000 0.263 21 L C 0.654 177.531 176.870 0.012 0.000 1.065 21 L CA -0.269 54.578 54.840 0.012 0.000 0.798 21 L CB 1.877 43.941 42.059 0.008 0.000 1.267 21 L HN 0.791 nan 8.230 nan 0.000 0.467 22 T N 0.139 114.699 114.554 0.011 0.000 2.900 22 T HA 0.672 5.022 4.350 0.000 0.000 0.295 22 T C -0.127 174.578 174.700 0.008 0.000 1.044 22 T CA -0.182 61.924 62.100 0.010 0.000 0.995 22 T CB 1.468 70.342 68.868 0.011 0.000 1.072 22 T HN 0.700 nan 8.240 nan 0.000 0.473 23 A N 1.996 124.821 122.820 0.008 0.000 2.311 23 A HA 0.414 4.734 4.320 0.000 0.000 0.269 23 A C 1.536 179.125 177.584 0.008 0.000 1.514 23 A CA 0.630 52.672 52.037 0.008 0.000 0.827 23 A CB -0.640 18.365 19.000 0.009 0.000 1.358 23 A HN 1.490 nan 8.150 nan 0.000 0.549 24 V N -3.688 116.232 119.914 0.009 0.000 3.483 24 V HA 0.282 4.402 4.120 0.000 0.000 0.301 24 V C 0.863 176.963 176.094 0.010 0.000 1.389 24 V CA 0.997 63.303 62.300 0.010 0.000 1.101 24 V CB -1.139 30.691 31.823 0.013 0.000 0.971 24 V HN 2.004 nan 8.190 nan 0.000 0.434 25 T N -2.202 112.358 114.554 0.010 0.000 3.978 25 T HA -0.301 4.049 4.350 0.000 0.000 0.339 25 T C 0.306 175.014 174.700 0.014 0.000 0.764 25 T CA 0.907 63.013 62.100 0.010 0.000 1.874 25 T CB -2.966 65.907 68.868 0.008 0.000 1.901 25 T HN 2.088 nan 8.240 nan 0.000 0.814 26 S N -0.883 114.827 115.700 0.016 0.000 3.282 26 S HA 0.120 4.590 4.470 0.000 0.000 0.856 26 S C -0.031 174.583 174.600 0.023 0.000 1.110 26 S CA 0.130 58.342 58.200 0.020 0.000 1.106 26 S CB -0.843 62.370 63.200 0.021 0.000 0.770 26 S HN 1.771 nan 8.310 nan 0.000 0.262 27 L N -0.181 121.060 121.223 0.029 0.000 2.664 27 L HA 1.069 5.409 4.340 0.000 0.000 0.253 27 L C 0.630 177.533 176.870 0.054 0.000 1.293 27 L CA -0.567 54.292 54.840 0.031 0.000 1.280 27 L CB 0.451 42.524 42.059 0.024 0.000 1.993 27 L HN 0.651 nan 8.230 nan 0.000 0.577 28 S N -1.702 114.046 115.700 0.080 0.000 2.634 28 S HA 0.841 5.311 4.470 0.000 0.000 0.296 28 S C -1.404 173.358 174.600 0.271 0.000 1.104 28 S CA -0.480 57.807 58.200 0.146 0.000 0.920 28 S CB 1.827 65.123 63.200 0.160 0.000 1.111 28 S HN 0.742 nan 8.310 nan 0.000 0.493 29 V N 2.203 122.232 119.914 0.192 0.000 2.680 29 V HA 0.499 4.619 4.120 0.000 0.000 0.309 29 V C -0.426 175.655 176.094 -0.021 0.000 1.052 29 V CA -0.708 61.658 62.300 0.111 0.000 0.908 29 V CB 1.864 33.713 31.823 0.044 0.000 1.001 29 V HN 1.053 nan 8.190 nan 0.000 0.431 30 D N 4.021 124.280 120.400 -0.236 0.000 2.362 30 D HA 0.123 4.763 4.640 0.000 0.000 0.238 30 D C 1.037 177.279 176.300 -0.097 0.000 1.212 30 D CA 0.400 54.262 54.000 -0.230 0.000 0.902 30 D CB 1.019 41.647 40.800 -0.287 0.000 1.180 30 D HN 0.704 nan 8.370 nan 0.000 0.445 31 K N 0.123 120.490 120.400 -0.055 0.000 2.287 31 K HA 0.024 4.344 4.320 0.000 0.000 0.199 31 K C 1.609 178.192 176.600 -0.028 0.000 1.061 31 K CA 0.317 56.584 56.287 -0.032 0.000 0.976 31 K CB -0.491 32.000 32.500 -0.015 0.000 0.898 31 K HN 0.312 nan 8.250 nan 0.000 0.492 32 T N 1.787 116.341 114.554 -0.000 0.000 2.867 32 T HA -0.059 4.291 4.350 0.000 0.000 0.268 32 T C 0.995 175.658 174.700 -0.062 0.000 1.057 32 T CA 1.320 63.442 62.100 0.037 0.000 1.136 32 T CB -0.120 68.864 68.868 0.193 0.000 0.874 32 T HN 0.533 nan 8.240 nan 0.000 0.466 33 S N -0.368 115.216 115.700 -0.193 0.000 2.541 33 S HA 0.600 5.070 4.470 0.000 0.000 0.280 33 S C 1.018 175.483 174.600 -0.224 0.000 1.112 33 S CA -0.548 57.458 58.200 -0.324 0.000 0.925 33 S CB 1.824 64.555 63.200 -0.782 0.000 1.067 33 S HN 0.148 nan 8.310 nan 0.000 0.479 34 G N 0.531 109.231 108.800 -0.167 0.000 2.653 34 G HA2 -0.003 3.957 3.960 0.000 0.000 0.212 34 G HA3 -0.003 3.957 3.960 0.000 0.000 0.212 34 G C 0.356 175.189 174.900 -0.112 0.000 1.138 34 G CA 0.040 45.074 45.100 -0.111 0.000 0.782 34 G HN 0.724 nan 8.290 nan 0.000 0.535 35 E N 0.610 120.707 120.200 -0.172 0.000 2.585 35 E HA 0.003 4.353 4.350 0.000 0.000 0.252 35 E C 0.253 176.809 176.600 -0.074 0.000 0.981 35 E CA 0.317 56.636 56.400 -0.136 0.000 0.943 35 E CB 0.703 30.282 29.700 -0.201 0.000 0.923 35 E HN 0.315 nan 8.360 nan 0.000 0.486 36 K N 4.937 125.335 120.400 -0.003 0.000 2.273 36 K HA 0.043 4.363 4.320 0.000 0.000 0.287 36 K C 0.001 176.694 176.600 0.156 0.000 1.089 36 K CA -0.406 55.922 56.287 0.069 0.000 0.909 36 K CB 0.215 32.744 32.500 0.050 0.000 1.123 36 K HN 0.484 nan 8.250 nan 0.000 0.473 37 H N 3.047 122.138 119.070 0.035 0.000 2.896 37 H HA 0.407 4.963 4.556 0.000 0.000 0.318 37 H C -1.257 174.121 175.328 0.082 0.000 1.409 37 H CA -1.230 54.850 56.048 0.053 0.000 1.328 37 H CB 0.481 30.284 29.762 0.068 0.000 1.940 37 H HN 0.479 nan 8.280 nan 0.000 0.665 38 L N 1.478 122.590 121.223 -0.184 0.000 2.307 38 L HA 0.338 4.678 4.340 0.000 0.000 0.282 38 L C 0.445 177.030 176.870 -0.476 0.000 1.051 38 L CA -0.900 53.851 54.840 -0.149 0.000 0.804 38 L CB 0.673 42.857 42.059 0.209 0.000 1.197 38 L HN 0.527 nan 8.230 nan 0.000 0.431 39 R N 3.068 123.388 120.500 -0.301 0.000 2.494 39 R HA -0.080 4.260 4.340 0.000 0.000 0.291 39 R C -0.028 176.120 176.300 -0.254 0.000 0.953 39 R CA 0.606 56.578 56.100 -0.213 0.000 1.098 39 R CB -0.257 30.046 30.300 0.006 0.000 0.911 39 R HN 0.776 nan 8.270 nan 0.000 0.407 40 H N -1.116 117.819 119.070 -0.226 0.000 3.132 40 H HA -0.183 4.373 4.556 0.000 0.000 0.237 40 H C -0.554 174.464 175.328 -0.517 0.000 1.189 40 H CA 1.781 57.720 56.048 -0.181 0.000 1.129 40 H CB -1.659 27.972 29.762 -0.218 0.000 1.225 40 H HN 0.938 nan 8.280 nan 0.000 0.323 41 H N -2.629 116.081 119.070 -0.601 0.000 3.043 41 H HA 0.339 4.895 4.556 0.000 0.000 0.317 41 H C -0.326 174.759 175.328 -0.405 0.000 1.321 41 H CA -1.321 54.315 56.048 -0.688 0.000 1.243 41 H CB 0.701 30.286 29.762 -0.295 0.000 1.924 41 H HN -0.049 nan 8.280 nan 0.000 0.527 42 I N 2.502 122.953 120.570 -0.197 0.000 3.355 42 I HA -0.228 3.942 4.170 0.000 0.000 0.359 42 I C 1.724 177.896 176.117 0.091 0.000 1.137 42 I CA 1.385 62.678 61.300 -0.011 0.000 1.554 42 I CB -0.536 37.447 38.000 -0.029 0.000 1.240 42 I HN 0.958 nan 8.210 nan 0.000 0.483 43 T N 2.800 117.460 114.554 0.176 0.000 3.367 43 T HA 0.530 4.880 4.350 0.000 0.000 0.330 43 T C 0.919 175.678 174.700 0.099 0.000 1.269 43 T CA 0.201 62.407 62.100 0.177 0.000 0.912 43 T CB 0.491 69.446 68.868 0.145 0.000 2.087 43 T HN 0.669 nan 8.240 nan 0.000 0.562 44 A N 0.134 123.005 122.820 0.086 0.000 2.345 44 A HA 0.372 4.692 4.320 0.000 0.000 0.225 44 A C 0.469 178.100 177.584 0.079 0.000 1.243 44 A CA 0.362 52.433 52.037 0.057 0.000 0.875 44 A CB -0.556 18.463 19.000 0.033 0.000 0.929 44 A HN 0.832 nan 8.150 nan 0.000 0.502 45 D N -3.471 117.018 120.400 0.147 0.000 2.523 45 D HA 0.325 4.965 4.640 0.000 0.000 0.269 45 D C 0.751 177.169 176.300 0.195 0.000 1.374 45 D CA 0.561 54.674 54.000 0.188 0.000 0.820 45 D CB -0.090 40.862 40.800 0.254 0.000 1.211 45 D HN 0.531 nan 8.370 nan 0.000 0.502 46 G N -0.115 108.784 108.800 0.166 0.000 2.131 46 G HA2 -0.238 3.722 3.960 0.000 0.000 0.201 46 G HA3 -0.238 3.722 3.960 0.000 0.000 0.201 46 G C -0.498 174.401 174.900 -0.002 0.000 1.000 46 G CA -0.555 44.577 45.100 0.053 0.000 0.680 46 G HN 0.238 nan 8.290 nan 0.000 0.514 47 Y N -1.034 119.298 120.300 0.053 0.000 2.519 47 Y HA 0.783 5.333 4.550 0.000 0.000 0.324 47 Y C 0.888 176.889 175.900 0.167 0.000 1.214 47 Y CA -0.115 58.027 58.100 0.070 0.000 1.260 47 Y CB 1.271 39.735 38.460 0.007 0.000 1.311 47 Y HN 0.233 nan 8.280 nan 0.000 0.505 48 Y N -0.824 119.564 120.300 0.146 0.000 1.958 48 Y HA 0.207 4.757 4.550 -0.000 0.000 0.166 48 Y C 0.119 176.057 175.900 0.063 0.000 1.756 48 Y CA -0.818 57.353 58.100 0.119 0.000 1.177 48 Y CB 0.471 39.002 38.460 0.118 0.000 3.445 48 Y HN 0.312 nan 8.280 nan 0.000 0.235 49 R N 2.448 122.830 120.500 -0.197 0.000 3.385 49 R HA 0.296 4.636 4.340 0.000 0.000 0.236 49 R C 0.200 176.441 176.300 -0.097 0.000 1.663 49 R CA 0.689 56.621 56.100 -0.280 0.000 1.444 49 R CB -0.227 29.752 30.300 -0.535 0.000 1.218 49 R HN 0.681 nan 8.270 nan 0.000 0.575 50 G N 0.718 109.533 108.800 0.025 0.000 2.445 50 G HA2 -0.250 3.710 3.960 0.000 0.000 0.212 50 G HA3 -0.250 3.710 3.960 0.000 0.000 0.212 50 G C -0.873 174.045 174.900 0.030 0.000 1.217 50 G CA -0.673 44.460 45.100 0.055 0.000 1.002 50 G HN 0.320 nan 8.290 nan 0.000 0.574 51 R N -0.827 119.659 120.500 -0.022 0.000 3.596 51 R HA -0.176 4.164 4.340 0.000 0.000 0.573 51 R C 0.487 176.618 176.300 -0.282 0.000 0.241 51 R CA 1.478 57.521 56.100 -0.095 0.000 1.773 51 R CB -1.240 29.021 30.300 -0.066 0.000 0.930 51 R HN 1.439 nan 8.270 nan 0.000 0.597 52 K N 0.695 120.904 120.400 -0.319 0.000 3.513 52 K HA 0.134 4.454 4.320 0.000 0.000 0.164 52 K C -0.415 176.027 176.600 -0.263 0.000 1.041 52 K CA 0.181 56.136 56.287 -0.552 0.000 0.761 52 K CB 0.323 32.429 32.500 -0.657 0.000 0.811 52 K HN 0.438 nan 8.250 nan 0.000 0.510 53 V N 0.422 120.253 119.914 -0.139 0.000 2.617 53 V HA 0.213 4.333 4.120 0.000 0.000 0.304 53 V C 0.429 176.493 176.094 -0.051 0.000 1.040 53 V CA -0.063 62.202 62.300 -0.059 0.000 1.149 53 V CB -0.508 31.317 31.823 0.004 0.000 0.914 53 V HN 0.522 nan 8.190 nan 0.000 0.487 54 I N 1.062 121.611 120.570 -0.036 0.000 8.549 54 I HA -0.032 4.138 4.170 0.000 0.000 0.126 54 I C 0.433 176.534 176.117 -0.027 0.000 1.858 54 I CA 0.695 61.982 61.300 -0.021 0.000 2.038 54 I CB -1.098 36.898 38.000 -0.007 0.000 3.851 54 I HN 1.270 nan 8.210 nan 0.000 0.169 55 A N 4.908 127.718 122.820 -0.016 0.000 2.272 55 A HA 0.756 5.076 4.320 0.000 0.000 0.275 55 A C 0.464 178.052 177.584 0.008 0.000 1.096 55 A CA 0.345 52.377 52.037 -0.008 0.000 0.822 55 A CB 0.542 19.539 19.000 -0.006 0.000 1.088 55 A HN 1.167 nan 8.150 nan 0.000 0.495 56 K N 0.000 120.412 120.400 0.020 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.304 56.287 0.028 0.000 0.000 56 K CB 0.000 32.511 32.500 0.018 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000